benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate

C44H73NO4 — CID 54707469

IUPACbenzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate
SMILESCCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)O)c1.CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C25H46N.C19H28O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-2-3-4-5-6-7-8-9-10-11-17(20)15-12-13-18(21)16(14-15)19(22)23/h17-19,21-22H,4-16,20,23-24H2,1-3H3;12-14,21H,2-11H2,1H3,(H,22,23)/q+1;/p-1
InChIKeyMTZDOIZZYUMWBO-UHFFFAOYSA-M
MW680.07 g/mol
LogP12.31
Rot. Bonds29

About benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate

benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate (PubChem CID 54707469) has the molecular formula C44H73NO4 and a molecular weight of 680.07 g/mol. Its IUPAC name is benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate.

Molecular Properties

Compound Namebenzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate
PubChem CID54707469
Molecular FormulaC44H73NO4
Molecular Weight680.07 g/mol
Exact Mass679.55
IUPAC Namebenzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate
SMILESCCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)O)c1.CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C25H46N.C19H28O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-2-3-4-5-6-7-8-9-10-11-17(20)15-12-13-18(21)16(14-15)19(22)23/h17-19,21-22H,4-16,20,23-24H2,1-3H3;12-14,21H,2-11H2,1H3,(H,22,23)/q+1;/p-1
InChIKeyMTZDOIZZYUMWBO-UHFFFAOYSA-M
XLogP12.31
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.07
LogP ≤ 512.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-carboxy-4-dodecanoylphenolate;hexadecyl(dimethyl)azanium
CID 139744491
2-carboxy-4-dodecanoylphenolate;(1-hydroxy-2-methylpropan-2-yl)azanium
CID 54719671
bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride
CID 174747093
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991

Frequently Asked Questions

What is the IUPAC name of benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate?
The IUPAC name of benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate (CID 54707469) is benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate.
What is the SMILES notation for benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate?
The canonical SMILES for benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate is CCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)O)c1.CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate?
The InChIKey is MTZDOIZZYUMWBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H46N.C19H28O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-2-3-4-5-6-7-8-9-10-11-17(20)15-12-13-18(21)16(14-15)19(22)23/h17-19,21-22H,4-16,20,23-24H2,1-3H3;12-14,21H,2-11H2,1H3,(H,22,23)/q+1;/p-1.
What are the key properties of benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate?
benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate has a molecular weight of 680.07 g/mol, XLogP of 12.31, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate is sourced from PubChem (CID 54707469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).